| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3634656
Max Phase: Preclinical
Molecular Formula: C20H34O4
Molecular Weight: 338.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C1=C/C[C@@H](O)[C@@]2(C)CC[C@@](C(C)C)(C[C@@H](O)[C@]3(C)CC[C@H]1O3)O2
Standard InChI: InChI=1S/C20H34O4/c1-13(2)20-11-10-19(5,24-20)16(21)7-6-14(3)15-8-9-18(4,23-15)17(22)12-20/h6,13,15-17,21-22H,7-12H2,1-5H3/b14-6-/t15-,16-,17-,18+,19-,20+/m1/s1
Standard InChI Key: NQFSVTNYDHJLAT-BKEOZZTQSA-N
Associated Targets(non-human)
X-box-binding protein 1 47 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 338.49 | Molecular Weight (Monoisotopic): 338.2457 | AlogP: 3.35 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.62 | CX Basic pKa: | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: 2.72 |
References
| 1. Ren J, Wang YG, Wang AG, Wu LQ, Zhang HJ, Wang WJ, Su YL, Qin HL.. (2015) Cembranoids from the Gum Resin of Boswellia carterii as Potential Antiulcerative Colitis Agents., 78 (10): [PMID:26457560] [10.1021/acs.jnatprod.5b00104] |
Source
Source(1):